CID 110861

1-chloro-3-mercaptopropan-2-ol

Structural Information

Molecular Formula
C3H7ClOS
SMILES
C(C(CCl)O)S
InChI
InChI=1S/C3H7ClOS/c4-1-3(5)2-6/h3,5-6H,1-2H2
InChIKey
VHPMKWNWJJDEEC-UHFFFAOYSA-N
Compound name
1-chloro-3-sulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

141
Patents

125.990616 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.99789 119.7
[M+Na]+ 148.97983 128.0
[M-H]- 124.98334 119.3
[M+NH4]+ 144.02444 142.7
[M+K]+ 164.95377 125.6
[M+H-H2O]+ 108.98788 116.9
[M+HCOO]- 170.98882 132.1
[M+CH3COO]- 185.00447 166.1
[M+Na-2H]- 146.96528 122.7
[M]+ 125.99007 122.4
[M]- 125.99116 122.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe